GENERAL INFO

Title: Naled_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -6867.88337037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -0.7063 4.5322 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929

JOB |

Energies

Energy Value Units
SCF Done: -6867.88337037 Eh
Zero-point correction 0.121952 Eh
Thermal correction to Energy 0.138947 Eh
Thermal correction to Enthalpy 0.139891 Eh
Thermal correction to Gibbs Free Energy 0.073305 Eh
Sum of electronic and zero-point Energies -6867.761418 Eh
Sum of electronic and thermal Energies -6867.744424 Eh
Sum of electronic and thermal Enthalpies -6867.743480 Eh
Sum of electronic and thermal Free Energies -6867.810066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -0.7063 4.5322 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929

JOB |

Energies

Energy Value Units
SCF Done: -6867.88337037 Eh

Energy Value Units
HF -6867.8833704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -0.7063 4.5322 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929

JOB |

Energies

Energy Value Units
SCF Done: -6867.88337037 Eh

Energy Value Units
HF -6867.8833704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -0.7063 4.5322 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -6867.97296862 Eh

Energy Value Units
HF -6867.9729686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6062 -0.9152 4.5523 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6757 -111.9847 -128.6724 -0.4991 16.3118 0.7278

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